Welcome to my blog! As a computational chemist, I'm excited to share my knowledge and passion with you through my blogs on computational and AI chemistry. Let's learn and explore together!

Constrained Optimization: Use VASP+ASE to Fix Bond Length, Angle, & Dihedral Angle during Relaxation

Fixing bond length, bond angles, and dihedral angles during structural optimization, also referred to as constrained optimization, is a...

Aug 25, 20232 min read

This page contains source code and scripts for pre/post-processing high-throughput computational modeling jobs with VASP 5+ and Gaussian...

Jul 18, 20231 min read

VASPsol, developed by Kiran Mathew and Dr. Richard Hennig (https://github.com/henniggroup/VASPsol/blob/master/README.md), is an implicit...

Jun 15, 20233 min read

The transition state (TS) of a chemical reaction is a particular configuration along the reaction coordinate. It is defined as the state...

Jun 1, 20235 min read

Introduction Generating the model of a randomly disordered solid solution phase has alway been a hard nut to crack. The MCSQS (Monte...

May 2, 20234 min read

Drawing 3D core-shell structures could be a hard nut to crack for many beginners. Here I share an easy way to do it, just follow a few...

Mar 7, 20231 min read

Introduction ALAMODE is an open source software designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids....

Feb 19, 20234 min read

Gaussian (v.03, 09, 16) is a popular computational chemistry software for quantum chemical calculations. Despite its many benefits, users...

Feb 1, 20232 min read